methyl 2-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 401973
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: n1(nnc(c1)C(=O)NC(C(=O)OC)CCSC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O3S/c1-29-22(28)18(13-14-30-2)23-21(27)19-15-26(25-24-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3,(H,23,27)
• InChIKey: YWINQNATNQCNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{[1-(diphenylmethyl)-1,2,3-triazol-4-yl]formamido}-4-(methylsulfanyl)butanoate
• 别名: methyl N-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}methioninate

理论计算性质

JChem

• Acid pKa: 11.754483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8331797
• LogD (pH = 7.4): 3.833163
• Log P: 3.83318
• 摩尔折射率: 128.2532 cm^3
• 极化性: 44.927536 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.63
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8